2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C25H27NO4S — CID 68690589

IUPAC2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C25H27NO4S/c1-2-3-6-19-12-17-23(18-13-19)31(29,30)26-22-15-10-20(11-16-22)9-14-21-7-4-5-8-24(21)25(27)28/h4-5,7-8,10-13,15-18,26H,2-3,6,9,14H2,1H3,(H,27,28)
InChIKeyWFRJAVHMIMZOJO-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.31
Rot. Bonds10

About 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68690589) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68690589
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C25H27NO4S/c1-2-3-6-19-12-17-23(18-13-19)31(29,30)26-22-15-10-20(11-16-22)9-14-21-7-4-5-8-24(21)25(27)28/h4-5,7-8,10-13,15-18,26H,2-3,6,9,14H2,1H3,(H,27,28)
InChIKeyWFRJAVHMIMZOJO-UHFFFAOYSA-N
XLogP5.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158194945
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
2-[2-[4-[(4-propylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 158704786
2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 160944784
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
2-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68686933
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688369
2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691582
4-butyl-N-(2-butylphenyl)benzenesulfonamide
CID 22774370

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68690589) is 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is CCCCc1ccc(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is WFRJAVHMIMZOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-2-3-6-19-12-17-23(18-13-19)31(29,30)26-22-15-10-20(11-16-22)9-14-21-7-4-5-8-24(21)25(27)28/h4-5,7-8,10-13,15-18,26H,2-3,6,9,14H2,1H3,(H,27,28).
What are the key properties of 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 437.56 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68690589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).